1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine

C13H17ClFNO — CID 106530547

IUPAC1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
SMILESCOC1CCCN(c2cc(F)cc(CCl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-17-13-3-2-4-16(9-13)12-6-10(8-14)5-11(15)7-12/h5-7,13H,2-4,8-9H2,1H3
InChIKeyOZGSWNGCKLUADD-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.18
Rot. Bonds3

About 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine

1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine (PubChem CID 106530547) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
PubChem CID106530547
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
SMILESCOC1CCCN(c2cc(F)cc(CCl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-17-13-3-2-4-16(9-13)12-6-10(8-14)5-11(15)7-12/h5-7,13H,2-4,8-9H2,1H3
InChIKeyOZGSWNGCKLUADD-UHFFFAOYSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-5-(3-methoxypiperidin-1-yl)phenyl]methyl]ethanamine
CID 106533080
1-[3-(chloromethyl)-5-fluorophenyl]azocane
CID 106530289
N-[[3-(3-ethoxypiperidin-1-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 106532790
[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960143
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
CID 103535515
3-methoxy-1-phenylpiperidine
CID 70382121
4-[1-[3-(chloromethyl)-5-fluorophenyl]pyrrolidin-3-yl]morpholine
CID 106530449
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
5-fluoro-2-(3-methoxypiperidin-1-yl)pyrimidine
CID 134532206
3-(3-ethoxypiperidin-1-yl)-5-fluorobenzaldehyde
CID 106529175
1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine
CID 102965866
[2-chloro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 114064308

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine?
The IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine (CID 106530547) is 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine?
The canonical SMILES for 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine is COC1CCCN(c2cc(F)cc(CCl)c2)C1.
What is the InChIKey of 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine?
The InChIKey is OZGSWNGCKLUADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-13-3-2-4-16(9-13)12-6-10(8-14)5-11(15)7-12/h5-7,13H,2-4,8-9H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine?
1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine has a molecular weight of 257.74 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine is sourced from PubChem (CID 106530547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).